[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid

C37H30F3O6P — CID 10146333

About [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid

[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid (PubChem CID 10146333) has the molecular formula C37H30F3O6P and a molecular weight of 658.61 g/mol. Its IUPAC name is [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid.

Molecular Properties

• Compound Name: [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid
• PubChem CID: 10146333
• Molecular Formula: C37H30F3O6P
• Molecular Weight: 658.61 g/mol
• Exact Mass: 658.17
• IUPAC Name: [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid
• SMILES: COC(=O)c1ccc(C(Cc2ccc(-c3ccccc3)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H30F3O6P/c1-46-35(42)30-13-19-31(20-14-30)36(34(41)29-15-21-33(38)22-16-29,23-25-7-11-28(12-8-25)27-5-3-2-4-6-27)24-26-9-17-32(18-10-26)37(39,40)47(43,44)45/h2-22H,23-24H2,1H3,(H2,43,44,45)
• InChIKey: QZPZPQHAWDCGBG-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 100.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.61
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid?

The IUPAC name of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid (CID 10146333) is [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid.

What is the SMILES notation for [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid?

The canonical SMILES for [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid is COC(=O)c1ccc(C(Cc2ccc(-c3ccccc3)cc2)(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)C(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid?

The InChIKey is QZPZPQHAWDCGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3O6P/c1-46-35(42)30-13-19-31(20-14-30)36(34(41)29-15-21-33(38)22-16-29,23-25-7-11-28(12-8-25)27-5-3-2-4-6-27)24-26-9-17-32(18-10-26)37(39,40)47(43,44)45/h2-22H,23-24H2,1H3,(H2,43,44,45).

What are the key properties of [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid?

[difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid has a molecular weight of 658.61 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [difluoro-[4-[3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]phenyl]methyl]phosphonic acid is sourced from PubChem (CID 10146333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).